N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H19F3N6 — CID 156536829

IUPACN-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1
InChIInChI=1S/C22H19F3N6/c1-22(2,3)9-7-14-11-15(8-10-26-14)30(12-18(24)25)20-19-16(23)5-4-6-17(19)31-13-27-29-21(31)28-20/h4-6,8,10-11,13,18H,12H2,1-3H3
InChIKeyWMXKGRSWKSIFCK-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.61
Rot. Bonds4

About N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536829) has the molecular formula C22H19F3N6 and a molecular weight of 424.43 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536829
Molecular FormulaC22H19F3N6
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC NameN-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1
InChIInChI=1S/C22H19F3N6/c1-22(2,3)9-7-14-11-15(8-10-26-14)30(12-18(24)25)20-19-16(23)5-4-6-17(19)31-13-27-29-21(31)28-20/h4-6,8,10-11,13,18H,12H2,1-3H3
InChIKeyWMXKGRSWKSIFCK-UHFFFAOYSA-N
XLogP4.61
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536829) is N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is WMXKGRSWKSIFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6/c1-22(2,3)9-7-14-11-15(8-10-26-14)30(12-18(24)25)20-19-16(23)5-4-6-17(19)31-13-27-29-21(31)28-20/h4-6,8,10-11,13,18H,12H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 424.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).